在量子化学B3LYP/6-31G**水平上对苯并菲,氟及羟基取代苯并菲化合物分子及其分子离子的结构进行理论研究,得到稳定构型.在此基础上,计算二聚物的单点能随旋转角度和盘间距离的变化关系,得到能量最低点.根据电子转移的半经典模型计算了苯并菲及氟和羟基取代苯并菲化合物分子的电荷转移常数,氟和羟基的引入使正电荷转移速率常数明显减小,即不利于正电荷的传输,对负电荷的传输速率常数影响不大. The quantum chemistry of B3LYP / 6-31G ** levels of the triphenylene, fluorine and hydroxy-substituted benzophenanthrene compounds and molecular structure of the molecular structure of a theoretical study to obtain a stable configuration. On this basis, the calculation of dimer Can get the lowest energy point with the change of the rotation angle and the distance between the plates.The charge transfer constants of the compounds of the benzophenanthrene and the fluorine and hydroxyl substituted benzathine compounds are calculated according to the semiclassical model of electron transfer, The introduction of positive charge transfer rate constant significantly reduced, that is not conducive to the transfer of positive charge, negative charge transfer rate constant.